[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C20H18ClN3O4 — CID 8703385

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13-8-9-16(15(21)10-13)22-18(25)12-28-20(26)19-17(27-2)11-24(23-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyHWWZUHKHQULXOZ-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.64
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8703385) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8703385
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-13-8-9-16(15(21)10-13)22-18(25)12-28-20(26)19-17(27-2)11-24(23-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25)
InChIKeyHWWZUHKHQULXOZ-UHFFFAOYSA-N
XLogP3.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523391
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
N-(2-bromo-4-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 27844853
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-(4-chlorophenyl)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703384
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
N-(2-fluoro-5-methylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 16561066

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8703385) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is HWWZUHKHQULXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-13-8-9-16(15(21)10-13)22-18(25)12-28-20(26)19-17(27-2)11-24(23-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8703385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).